N-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-4-quinazolinamine - ≥90% , CAS No.229476-54-4

CAS: 229476-54-4 Cat. No.: N956136 Molecular Weight: 355.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CNC2=NC=NC3=CC(=C(C=C32)OC)OC)OC
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyquinazolin-4-amine
• InChIKey: JDLKXBSYQLJIBB-UHFFFAOYSA-N
• INCHI: 1S/C19H21N3O4/c1-23-15-6-5-12(7-16(15)24-2)10-20-19-13-8-17(25-3)18(26-4)9-14(13)21-11-22-19/h5-9,11H,10H2,1-4H3,(H,20,21,22)
• Molecular Weight: 355.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Benzylamines Anisoles Secondary alkylarylamines Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzylamine - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Secondary amine - Azacycle - Ether - Organopnictogen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 355.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 355.153 Da
• Monoisotopic Mass: 355.153 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1